3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid

C34H40Cl2N2O5 — CID 10394204

IUPAC3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C34H40Cl2N2O5/c1-7-17-43-29-16-13-23(19-28(29)38(20-21(2)3)33(42)34(4,5)6)25(32(40)41)18-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,19,21,25H,7,17-18,20H2,1-6H3,(H,37,39)(H,40,41)
InChIKeyQLEPVYXTIMUWHF-UHFFFAOYSA-N
MW627.61 g/mol
LogP8.48
Rot. Bonds12

About 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid (PubChem CID 10394204) has the molecular formula C34H40Cl2N2O5 and a molecular weight of 627.61 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid
PubChem CID10394204
Molecular FormulaC34H40Cl2N2O5
Molecular Weight627.61 g/mol
Exact Mass626.23
IUPAC Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C34H40Cl2N2O5/c1-7-17-43-29-16-13-23(19-28(29)38(20-21(2)3)33(42)34(4,5)6)25(32(40)41)18-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,19,21,25H,7,17-18,20H2,1-6H3,(H,37,39)(H,40,41)
InChIKeyQLEPVYXTIMUWHF-UHFFFAOYSA-N
XLogP8.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid (CID 10394204) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid is CCCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid?
The InChIKey is QLEPVYXTIMUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N2O5/c1-7-17-43-29-16-13-23(19-28(29)38(20-21(2)3)33(42)34(4,5)6)25(32(40)41)18-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,19,21,25H,7,17-18,20H2,1-6H3,(H,37,39)(H,40,41).
What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid?
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid has a molecular weight of 627.61 g/mol, XLogP of 8.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-propoxyphenyl]propanoic acid is sourced from PubChem (CID 10394204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).